THE ELECTRONIC SPECTROSCOPY OF C-60 AND C-70 - A THEORETICAL-STUDY

Authors
NEGRI F ORLANDI G
Citation
F. Negri et G. Orlandi, THE ELECTRONIC SPECTROSCOPY OF C-60 AND C-70 - A THEORETICAL-STUDY, Zeitschrift für physikalische Chemie, 200, 1997, pp. 85-89
Citations number
12
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Journal title
Zeitschrift für physikalische Chemie → ACNP
ISSN journal
09429352
Volume
200
Year of publication
1997
Part
1-2
Pages
85 - 89
Database
ISI
SICI code
0942-9352(1997)200:<85:TESOCA>2.0.ZU;2-J
Abstract
The electronic absorption spectra of C-60 and C-70 are simulated with the help of semiempirical quantum-chemical calculations. It is shown t hat the main features observed experimentally are satisfactorily repro duced by the calculations. Double-excited configurations are necessary to correctly describe the lowest excited states of C-70 and dipole-al lowed excited states are computed to be very close to the lowest excit ed state S-1. Preliminary results on the simulation of the fluorescenc e spectrum of C-70 are discussed.